An Agentic Workflow for Legacy HPC Modernization: Converting the Two-Electron-Integral Core of GAMESS
Agents converted 56,448 lines of GAMESS Fortran while preserving bit-for-bit chemistry outputs.
The paper describes a three-role Claude Code workflow for moving GAMESS two-electron-integral routines from fixed-form Fortran 77 to free-form Fortran 2008. Humans kept a small set of gates, while the agents worked from a version-controlled spec they helped write and revise. The case covered 12 files and 225 subroutines. Validation used canonical GAMESS energy outputs as the merge bar: all files passed 51 tests, with zero chemistry-relevant differences across 612 runs. ArXiv · AI/CL/LG's note
The paper describes a three-role Claude Code workflow for moving GAMESS two-electron-integral routines from fixed-form Fortran 77 to free-form Fortran 2008. Humans kept a small set of gates, while the agents worked from a version-controlled spec they helped write and revise. The case covered 12 files and 225 subroutines. Validation used canonical GAMESS energy outputs as the merge bar: all files passed 51 tests, with zero chemistry-relevant differences across 612 runs. ArXiv · AI/CL/LG's note
score 4